The electronic structure,densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV,the valence bands of BaSi2 are mainly composed of Si 3p,3s and Ba 5d,and the conduction bands are mainly composed of Ba 6s,5d as well as Si 3p. The static dielectric function ε1(0) is 11.17,the reflectivity n0 is 3.35,and the biggest peak of the absorption coefficient is 2.15×105 cm-1.
Pure metal Fe films with thickness of about 100nm were deposited on Si （100） substrates by DC magnetron sputtering. Annealing was subsequently performed in a vacuum furnace in the temperature range of 600-1000℃ for 2h. The samples were characterized by means of Rutherford backscattering （RBS） with 3MeV carbon ions. The RBS data were fitted with SIMNRA 6.0, and the results show the atomic interdiffusion in Fe/Si systems. The microstructures and crystal structures were characterized by scanning electron microscope and X-ray diffrac- tion. The effects of annealing on atomic interdiffusion, silicide formation, and microstructures in Fe/Si systems were analyzed.
Using the first principle methods based on the plane-wave pseudo-potential theory, band structure, density of states and optical properties of CrSi2 were studied. The calculation of band structure shows that CrSi2 is an indirect semiconductor whose band gap is 0.353 eV. Density of states is mainly composed of 3d electron of Cr and 3p electron of Si. Dielectric function, refractive index, reflectivity, and absorption coefficient of CrSi2 are also calculated. The calculation results of optical properties are in agreement with the experiments.
ZHOU ShiYun1,2, XIE Quan1, YAN WanJun1 & CHEN Qian1 1 College of Electronic Science & Information Technology, Guizhou University, Guiyang 550025, China
